The paper presents a neural operator that learns the Kohn–Sham map, directly predicting electron density from the Kohn–Sham potential without orbital diagonalization. Using a domain‑invariant SE(3)‑equivariant Fourier neural operator trained on 8,504 molecules and solids, the model achieves quasi‑linear scaling self‑consistent field (SCF) convergence across diverse systems—including organic molecules, insulators, and metals—while reproducing Kohn–Sham DFT accuracy for densities, spectra, and structural observables. This enables large‑scale simulations, such as magnesium dislocation densities with 82,500 valence electrons, on a single GPU.
By Danish Khan, Maurice D. Hanisch, Nikolai Argatoff, Evan Xie, Sandeep Sharma, Anima Anandkumar
arXiv:2603. 11249v4 Announce Type: replace Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering.
By Karim K. Ben Hicham, Moreno Ascani, Jan G. Rittig, Alexander Mitsos
arXiv:2604. 09320v2 Announce Type: replace-cross Abstract: Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks.
By Siqi Chen, Zhiqiang Wang, Yili Shen, Xianqi Deng, Xi Cheng, Cheng-Wei Ju, Jun Yi, Guo Ling, Dieaa Alhmoud, Hui Guan, Zhou Lin
The paper demonstrates that long‑time stochastic dynamics can be predicted using generative diffusion models trained only on configuration pairs separated by a short, fixed time lag, without requiring the underlying equations of motion. Applied to two‑dimensional Model B and driven colloids in a periodic optical potential, the learned transition kernels accurately reproduce dynamic critical scaling, self‑similar coarsening, and experimental observables such as particle current and mean passage time, even on larger lattices and unseen initial conditions. This shows that short‑time observations contain sufficient information to forecast emergent non‑equilibrium behavior over extended periods.
By Yang-yang Tan, Jinyang Li, Lingxiao Wang
arXiv:2607. 10887v1 Announce Type: cross Abstract: Machine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT).
By Jan Eckwert, Julija Zavadlav
The paper introduces a deep variational framework (DVF) for computing stable configurations of confined smectic liquid crystals using a modified Landau–de Gennes model. By representing orientational and positional order parameters on a regular reference domain and incorporating physical confinement through coordinate mappings, the DVF overcomes spectral bias with a warmup penalty, enabling robust recovery of oscillatory smectic states. The method reproduces known smectic‑A defect structures, predicts new layer morphologies in various confinement geometries, and even forecasts a chevron‑like smectic‑C state on a tangent‑anchored sphere.
By Yuchen Xie, Baoming Shi, Yucen Han, Lei Zhang
arXiv:2609.22663v1 Announce Type: cross
Abstract: Molecular systems have many degrees of freedom, but their metastable behavior can often be described by a few collective variables. Identifying these...
By Venkata Sai Sreyas Adury (Chemical Physics Program and Institute for Physical Science and Technology, University of Maryland), Pratyush Tiwary (Biophysics Program and Institute for Physical Science and Technology, University of Maryland, Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, University of Maryland Institute for Health Computing, Bethesda, USA)
arXiv:2607. 03513v1 Announce Type: cross Abstract: We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD).
By Emmanuel Bengio, Sanjeev Raja, Yui Tik Pang, Kerstin Klaeser, Cristian Gabellini, Nikhil Shenoy, Francesco Di Giovanni, Prudencio Tossou
The paper introduces a method to construct phase‑field models directly from ab initio data by projecting molecular dynamics onto species‑density fields using the Mori‑Zwanzig formalism. Neural networks parameterize the resulting non‑local free energy and mobility, trained on short MD trajectories generated with machine‑learning interatomic potentials. Demonstrations on an iron‑boron melt and hydrogen‑helium mixtures show the approach can predict pressure‑dependent stability, immiscibility boundaries, and large‑scale droplet dynamics beyond conventional atomistic simulations.
By Mengyi Chen, Peichen Zhong, Zihan Zhang, Qianxiao Li
Machine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT). However, inference time of MLPs is orders of magnitude slower than that of classical force fields, hindering real-world applications for biomolecular systems that require timescales of microseconds and beyond.
arXiv:2606. 14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve.
By Yunhong Lou, Xihang Yue, Xinran Wei, Tianqi Deng, Linchao Zhu
arXiv:2510.07589v2 Announce Type: replace-cross
Abstract: Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conve...
By Juan Viguera Diez, Mathias Schreiner, Simon Olsson